2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile

C13H9NOS2 — CID 3833852

IUPAC2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESCC(=O)c1ccc(C(C#N)=Cc2cccs2)s1
InChIInChI=1S/C13H9NOS2/c1-9(15)12-4-5-13(17-12)10(8-14)7-11-3-2-6-16-11/h2-7H,1H3
InChIKeyYAQUGAUCPPPMPP-UHFFFAOYSA-N
MW259.36 g/mol
LogP4.08
Rot. Bonds3

About 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile

2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 3833852) has the molecular formula C13H9NOS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID3833852
Molecular FormulaC13H9NOS2
Molecular Weight259.36 g/mol
Exact Mass259.01
IUPAC Name2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESCC(=O)c1ccc(C(C#N)=Cc2cccs2)s1
InChIInChI=1S/C13H9NOS2/c1-9(15)12-4-5-13(17-12)10(8-14)7-11-3-2-6-16-11/h2-7H,1H3
InChIKeyYAQUGAUCPPPMPP-UHFFFAOYSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile (CID 3833852) is 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile is CC(=O)c1ccc(C(C#N)=Cc2cccs2)s1.
What is the InChIKey of 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is YAQUGAUCPPPMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS2/c1-9(15)12-4-5-13(17-12)10(8-14)7-11-3-2-6-16-11/h2-7H,1H3.
What are the key properties of 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 259.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3833852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).